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| Targets |
3-Indolepropionic acid-d2 does not have a specific pharmacological target as it is a stable isotope-labeled internal standard rather than a therapeutic drug. 3-Indolepropionic acid itself is a gut microbiota-derived metabolite of tryptophan with antioxidant and neuroprotective properties. The deuterated form is used as an internal standard for the quantification of 3-indolepropionic acid in biological samples.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
In vitro activity of 3-Indolepropionic acid-d2 is not evaluated as a bioactive compound. Its utility lies in its role as an internal standard for mass spectrometry-based quantification of 3-indolepropionic acid and related tryptophan metabolites. It is used in analytical method development to accurately measure 3-indolepropionic acid levels in biological fluids. |
| ln Vivo |
In vivo, 3-Indolepropionic acid-d2 is not administered as a therapeutic agent. It is used as an internal standard in research studies to quantify 3-indolepropionic acid in biological samples. 3-Indolepropionic acid is a gut microbiota-derived metabolite with antioxidant and neuroprotective properties. The deuterated compound ensures accurate measurement by compensating for matrix effects.
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| Enzyme Assay |
In vitro enzyme assays with 3-Indolepropionic acid-d2 typically involve using the compound as an internal standard in assays that measure the activity of enzymes involved in tryptophan metabolism. The deuterated standard is added to samples to control for extraction efficiency and ionization suppression in mass spectrometry analysis. Standard protocols involve spiking samples with the deuterated standard and analyzing by LC-MS/MS.
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| Cell Assay |
3-Indolepropionic acid-d2 is not typically used in cell culture experiments as a bioactive compound. However, it may be employed as an internal standard in cell-based studies investigating tryptophan metabolism or gut microbiota-derived metabolites. Cells are treated with 3-indolepropionic acid or related compounds, and the deuterated standard is used to quantify these compounds in cell lysates or culture media.
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| Animal Protocol |
In vivo animal experiments with 3-Indolepropionic acid-d2 typically involve using the compound as an internal standard in metabolic studies of tryptophan or gut microbiota-derived metabolites. Animals are administered 3-indolepropionic acid or related compounds, and blood, urine, and tissue samples are collected. The deuterated standard is added to samples to quantify 3-indolepropionic acid by LC-MS/MS.
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| ADME/Pharmacokinetics |
The pharmacokinetic (PK) properties of 3-Indolepropionic acid-d2 are relevant to its use as an internal standard. The deuterated compound has essentially identical physicochemical properties to the unlabeled 3-indolepropionic acid, making it an ideal internal standard for PK studies of this metabolite. It co-elutes with the analyte during chromatography and has similar ionization efficiency in mass spectrometry.
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| Toxicity/Toxicokinetics |
3-Indolepropionic acid-d2 has a low toxicity profile consistent with its use as an analytical standard. 3-Indolepropionic acid is a naturally occurring metabolite and is generally safe at physiological concentrations. The deuterium label does not introduce additional toxicity. Standard laboratory safety practices are sufficient for handling.
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| References |
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| Additional Infomation |
3-Indolepropionic acid-d2 is a deuterated form of 3-indolepropionic acid used as an internal standard for the quantification of 3-indolepropionic acid and related tryptophan metabolites in biological samples by LC-MS/MS. 3-Indolepropionic acid is a gut microbiota-derived metabolite with antioxidant and neuroprotective properties. The compound is not a drug and has no therapeutic indications.
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| Molecular Formula |
C11H9D2NO2
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|---|---|
| Molecular Weight |
189.21
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| Exact Mass |
191.091
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| CAS # |
2469257-98-3
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| Related CAS # |
3-Indolepropionic acid;830-96-6
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| PubChem CID |
139024058
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| Appearance |
White to off-white solid powder
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| LogP |
1.8
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
14
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| Complexity |
217
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(C1=CNC2=CC=CC=C12)C([2H])([2H])C(=O)O
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| InChi Key |
GOLXRNDWAUTYKT-NCYHJHSESA-N
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| InChi Code |
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/i6D2
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| Chemical Name |
2,2-dideuterio-3-(1H-indol-3-yl)propanoic acid
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.2851 mL | 26.4257 mL | 52.8513 mL | |
| 5 mM | 1.0570 mL | 5.2851 mL | 10.5703 mL | |
| 10 mM | 0.5285 mL | 2.6426 mL | 5.2851 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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